(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one

C26H33NO4 — CID 11384699

IUPAC(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](CCOCc1ccccc1)C[C@H](C)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C26H33NO4/c1-19(14-15-30-17-22-10-6-4-7-11-22)16-20(2)21(3)25(28)27-24(18-31-26(27)29)23-12-8-5-9-13-23/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m1/s1
InChIKeyZTBXCXRQVWVCHL-OOICKAIWSA-N
MW423.55 g/mol
LogP5.61
Rot. Bonds10

About (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one

(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 11384699) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
PubChem CID11384699
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](CCOCc1ccccc1)C[C@H](C)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C26H33NO4/c1-19(14-15-30-17-22-10-6-4-7-11-22)16-20(2)21(3)25(28)27-24(18-31-26(27)29)23-12-8-5-9-13-23/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m1/s1
InChIKeyZTBXCXRQVWVCHL-OOICKAIWSA-N
XLogP5.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 123161521
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
3-(3-hydroxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 144592023

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one (CID 11384699) is (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one is C[C@H](CCOCc1ccccc1)C[C@H](C)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is ZTBXCXRQVWVCHL-OOICKAIWSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19(14-15-30-17-22-10-6-4-7-11-22)16-20(2)21(3)25(28)27-24(18-31-26(27)29)23-12-8-5-9-13-23/h4-13,19-21,24H,14-18H2,1-3H3/t19-,20+,21-,24-/m1/s1.
What are the key properties of (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one?
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 423.55 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).